(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C16H20F3N5O2 — CID 154848781

IUPAC(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1cn(CC(F)(F)F)nc1C1CC1
InChIInChI=1S/C16H20F3N5O2/c1-9(25)23-5-12-4-11(23)6-24(12)15(26)20-13-7-22(8-16(17,18)19)21-14(13)10-2-3-10/h7,10-12H,2-6,8H2,1H3,(H,20,26)/t11-,12-/m0/s1
InChIKeyZHZYHCLRSABFOJ-RYUDHWBXSA-N
MW371.36 g/mol
LogP2.16
Rot. Bonds3

About (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154848781) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154848781
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1cn(CC(F)(F)F)nc1C1CC1
InChIInChI=1S/C16H20F3N5O2/c1-9(25)23-5-12-4-11(23)6-24(12)15(26)20-13-7-22(8-16(17,18)19)21-14(13)10-2-3-10/h7,10-12H,2-6,8H2,1H3,(H,20,26)/t11-,12-/m0/s1
InChIKeyZHZYHCLRSABFOJ-RYUDHWBXSA-N
XLogP2.16
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 154848781) is (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Nc1cn(CC(F)(F)F)nc1C1CC1.
What is the InChIKey of (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZHZYHCLRSABFOJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-9(25)23-5-12-4-11(23)6-24(12)15(26)20-13-7-22(8-16(17,18)19)21-14(13)10-2-3-10/h7,10-12H,2-6,8H2,1H3,(H,20,26)/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 371.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-acetyl-N-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154848781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).